REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2oeo_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPEXX XXXXFNEKYG DATA SEQUENCE PEASAFTKAM VENAKKIEVE FDKGQRTDKY GRGLAYDYAD GAMVNEALVR DATA SEQUENCE QGLAAVAYVY SGNNTHEQLL RAAEAQAKKE KLNIWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.672 176.600 0.120 0.000 0.988 6 K CA 0.000 56.331 56.287 0.073 0.000 0.838 6 K CB 0.000 32.539 32.500 0.065 0.000 1.064 7 L N 1.764 123.063 121.223 0.126 0.000 2.479 7 L HA 0.656 4.759 4.340 -0.394 0.000 0.249 7 L C 0.658 177.664 176.870 0.226 0.000 1.178 7 L CA -1.195 53.754 54.840 0.182 0.000 0.811 7 L CB 0.943 43.083 42.059 0.135 0.000 1.187 7 L HN 1.005 nan 8.230 nan 0.000 0.480 8 H N -0.961 118.176 119.070 0.111 0.000 2.806 8 H HA 0.452 4.777 4.556 -0.386 0.000 0.367 8 H C -1.534 173.843 175.328 0.081 0.000 1.136 8 H CA -1.164 54.931 56.048 0.078 0.000 1.178 8 H CB 1.210 31.019 29.762 0.078 0.000 1.718 8 H HN 0.439 nan 8.280 nan 0.000 0.540 9 K N 2.161 122.579 120.400 0.029 0.000 2.249 9 K HA 0.269 4.353 4.320 -0.394 0.000 0.280 9 K C -0.298 176.326 176.600 0.039 0.000 1.033 9 K CA -0.335 55.922 56.287 -0.051 0.000 0.946 9 K CB 1.324 33.725 32.500 -0.164 0.000 1.005 9 K HN 0.591 nan 8.250 nan 0.000 0.469 10 E N 3.571 123.790 120.200 0.033 0.000 2.238 10 E HA 0.282 4.396 4.350 -0.394 0.000 0.267 10 E C -2.438 174.210 176.600 0.080 0.000 0.887 10 E CA -2.247 54.226 56.400 0.122 0.000 0.769 10 E CB 1.887 31.732 29.700 0.243 0.000 1.187 10 E HN 0.363 nan 8.360 nan 0.000 0.416 11 P HA 0.280 nan 4.420 nan 0.000 0.274 11 P C -1.141 176.200 177.300 0.068 0.000 1.237 11 P CA -0.131 62.997 63.100 0.047 0.000 0.793 11 P CB 1.202 32.923 31.700 0.035 0.000 0.977 12 A N 0.976 123.817 122.820 0.036 0.000 2.566 12 A HA 0.725 4.809 4.320 -0.394 0.000 0.290 12 A C -0.886 176.707 177.584 0.015 0.000 1.071 12 A CA -0.462 51.603 52.037 0.046 0.000 0.658 12 A CB 1.007 20.020 19.000 0.023 0.000 1.285 12 A HN 0.610 nan 8.150 nan 0.000 0.427 13 T N -0.611 113.958 114.554 0.025 0.000 2.876 13 T HA 0.621 4.735 4.350 -0.394 0.000 0.289 13 T C -0.389 174.321 174.700 0.016 0.000 1.014 13 T CA -0.696 61.413 62.100 0.015 0.000 0.986 13 T CB 1.339 70.219 68.868 0.020 0.000 1.021 13 T HN 1.180 nan 8.240 nan 0.000 0.458 14 L N 4.205 125.432 121.223 0.006 0.000 2.410 14 L HA 0.358 4.461 4.340 -0.394 0.000 0.273 14 L C 0.337 177.218 176.870 0.020 0.000 1.144 14 L CA -0.093 54.753 54.840 0.009 0.000 0.863 14 L CB -0.003 42.055 42.059 -0.002 0.000 1.140 14 L HN 0.889 nan 8.230 nan 0.000 0.463 15 I N 4.234 124.823 120.570 0.031 0.000 2.685 15 I HA 0.017 3.950 4.170 -0.394 0.000 0.251 15 I C 0.251 176.380 176.117 0.021 0.000 1.102 15 I CA 0.372 61.691 61.300 0.032 0.000 1.442 15 I CB 0.194 38.222 38.000 0.047 0.000 1.194 15 I HN 0.645 nan 8.210 nan 0.000 0.448 16 K N 0.582 120.996 120.400 0.022 0.000 2.610 16 K HA 0.577 4.661 4.320 -0.394 0.000 0.267 16 K C -1.447 175.161 176.600 0.014 0.000 0.943 16 K CA -0.784 55.510 56.287 0.011 0.000 0.862 16 K CB 1.236 33.738 32.500 0.004 0.000 1.376 16 K HN -0.088 nan 8.250 nan 0.000 0.412 17 A N 3.355 126.179 122.820 0.007 0.000 2.401 17 A HA 0.509 4.593 4.320 -0.394 0.000 0.259 17 A C 0.523 178.108 177.584 0.003 0.000 1.103 17 A CA -0.737 51.307 52.037 0.012 0.000 0.789 17 A CB -0.182 18.826 19.000 0.013 0.000 1.035 17 A HN 0.749 nan 8.150 nan 0.000 0.491 18 I N 0.299 120.875 120.570 0.010 0.000 2.834 18 I HA 0.162 4.096 4.170 -0.394 0.000 0.239 18 I C 0.734 176.848 176.117 -0.004 0.000 1.073 18 I CA 0.635 61.930 61.300 -0.008 0.000 1.459 18 I CB -0.002 37.996 38.000 -0.002 0.000 1.288 18 I HN 0.866 nan 8.210 nan 0.000 0.455 19 D N -0.713 119.705 120.400 0.031 0.000 3.009 19 D HA 0.144 4.547 4.640 -0.394 0.000 0.318 19 D C 1.038 177.391 176.300 0.090 0.000 1.273 19 D CA 0.150 54.194 54.000 0.073 0.000 1.001 19 D CB 0.119 40.968 40.800 0.082 0.000 1.411 19 D HN 0.037 nan 8.370 nan 0.000 0.577 20 G N -0.420 108.444 108.800 0.106 0.000 2.476 20 G HA2 -0.205 3.519 3.960 -0.394 0.000 0.218 20 G HA3 -0.205 3.519 3.960 -0.394 0.000 0.218 20 G C 0.713 175.660 174.900 0.079 0.000 1.164 20 G CA 1.852 47.011 45.100 0.099 0.000 0.768 20 G HN 0.730 nan 8.290 nan 0.000 0.560 21 D N -1.004 119.431 120.400 0.059 0.000 2.479 21 D HA 0.156 4.559 4.640 -0.394 0.000 0.218 21 D C 0.579 176.901 176.300 0.038 0.000 1.177 21 D CA 0.240 54.269 54.000 0.048 0.000 0.830 21 D CB -0.176 40.650 40.800 0.043 0.000 1.014 21 D HN 0.302 nan 8.370 nan 0.000 0.503 22 T N -1.458 113.119 114.554 0.039 0.000 2.886 22 T HA 0.651 4.765 4.350 -0.394 0.000 0.292 22 T C -0.432 174.297 174.700 0.049 0.000 1.012 22 T CA -0.860 61.263 62.100 0.039 0.000 0.982 22 T CB 1.995 70.870 68.868 0.012 0.000 1.018 22 T HN 0.312 nan 8.240 nan 0.000 0.451 23 V N -0.335 119.623 119.914 0.075 0.000 2.888 23 V HA 0.711 4.595 4.120 -0.394 0.000 0.309 23 V C -0.634 175.528 176.094 0.114 0.000 1.114 23 V CA -1.210 61.132 62.300 0.070 0.000 0.940 23 V CB 1.979 33.830 31.823 0.046 0.000 1.021 23 V HN 1.138 nan 8.190 nan 0.000 0.426 24 K N 3.864 124.317 120.400 0.087 0.000 2.262 24 K HA 0.704 4.788 4.320 -0.394 0.000 0.282 24 K C -1.294 175.379 176.600 0.122 0.000 1.066 24 K CA -0.519 55.836 56.287 0.112 0.000 0.901 24 K CB 0.825 33.365 32.500 0.067 0.000 1.089 24 K HN 0.819 nan 8.250 nan 0.000 0.476 25 L N 3.841 125.185 121.223 0.203 0.000 2.341 25 L HA 0.465 4.569 4.340 -0.394 0.000 0.267 25 L C -0.412 176.584 176.870 0.211 0.000 1.009 25 L CA -1.349 53.583 54.840 0.154 0.000 0.819 25 L CB 1.827 43.907 42.059 0.035 0.000 1.323 25 L HN 0.591 nan 8.230 nan 0.000 0.425 26 M N 2.978 122.668 119.600 0.149 0.000 2.135 26 M HA 0.237 4.480 4.480 -0.394 0.000 0.345 26 M C -1.388 175.040 176.300 0.213 0.000 1.340 26 M CA -0.106 55.286 55.300 0.154 0.000 1.162 26 M CB -0.087 32.564 32.600 0.085 0.000 1.570 26 M HN 0.325 nan 8.290 nan 0.000 0.454 27 Y N 5.358 125.750 120.300 0.153 0.000 2.356 27 Y HA 0.386 4.701 4.550 -0.391 0.000 0.334 27 Y C -0.011 175.976 175.900 0.146 0.000 0.958 27 Y CA -0.617 57.590 58.100 0.178 0.000 1.196 27 Y CB 0.656 39.338 38.460 0.369 0.000 1.137 27 Y HN 0.816 nan 8.280 nan 0.000 0.485 28 K N 4.821 124.988 120.400 -0.388 0.000 3.077 28 K HA -0.254 3.829 4.320 -0.394 0.000 0.264 28 K C 0.909 177.434 176.600 -0.124 0.000 1.008 28 K CA 0.931 57.018 56.287 -0.334 0.000 0.740 28 K CB -1.733 30.445 32.500 -0.537 0.000 1.273 28 K HN 1.298 nan 8.250 nan 0.000 0.477 29 G N -0.946 107.827 108.800 -0.045 0.000 2.195 29 G HA2 -0.281 3.443 3.960 -0.394 0.000 0.246 29 G HA3 -0.281 3.443 3.960 -0.394 0.000 0.246 29 G C -0.219 174.698 174.900 0.029 0.000 0.984 29 G CA 0.409 45.507 45.100 -0.004 0.000 0.633 29 G HN 0.280 nan 8.290 nan 0.000 0.525 30 Q N 0.525 120.362 119.800 0.062 0.000 2.375 30 Q HA 0.501 4.604 4.340 -0.394 0.000 0.271 30 Q C -2.725 173.357 176.000 0.137 0.000 1.074 30 Q CA -1.994 53.861 55.803 0.087 0.000 0.808 30 Q CB 2.806 31.595 28.738 0.085 0.000 1.327 30 Q HN 0.303 nan 8.270 nan 0.000 0.441 31 P HA 0.229 nan 4.420 nan 0.000 0.271 31 P C -0.782 176.598 177.300 0.133 0.000 1.216 31 P CA -0.090 63.084 63.100 0.122 0.000 0.771 31 P CB 0.897 32.643 31.700 0.078 0.000 0.864 32 M N 1.634 121.339 119.600 0.176 0.000 2.365 32 M HA 0.259 4.503 4.480 -0.394 0.000 0.287 32 M C -1.171 175.199 176.300 0.116 0.000 1.154 32 M CA -0.301 55.061 55.300 0.104 0.000 0.941 32 M CB 2.365 35.017 32.600 0.086 0.000 1.704 32 M HN 0.084 nan 8.290 nan 0.000 0.479 33 T N 4.171 118.719 114.554 -0.011 0.000 2.749 33 T HA 0.483 4.597 4.350 -0.394 0.000 0.295 33 T C -1.113 173.536 174.700 -0.084 0.000 0.936 33 T CA 0.193 62.305 62.100 0.020 0.000 1.060 33 T CB -0.055 68.807 68.868 -0.010 0.000 0.904 33 T HN 0.333 nan 8.240 nan 0.000 0.500 34 F N 2.769 122.702 119.950 -0.029 0.000 2.427 34 F HA 0.558 4.850 4.527 -0.391 0.000 0.346 34 F C 0.527 176.293 175.800 -0.056 0.000 1.120 34 F CA -1.108 56.856 58.000 -0.059 0.000 1.033 34 F CB 1.361 40.302 39.000 -0.099 0.000 1.126 34 F HN 0.267 nan 8.300 nan 0.000 0.462 35 R N 3.992 124.528 120.500 0.060 0.000 2.294 35 R HA 0.502 4.606 4.340 -0.394 0.000 0.319 35 R C -1.336 174.975 176.300 0.020 0.000 0.984 35 R CA -0.436 55.675 56.100 0.018 0.000 0.861 35 R CB 0.490 30.769 30.300 -0.034 0.000 1.104 35 R HN 0.721 nan 8.270 nan 0.000 0.451 36 L N 5.689 126.922 121.223 0.017 0.000 2.462 36 L HA 0.154 4.257 4.340 -0.394 0.000 0.272 36 L C 0.271 177.128 176.870 -0.021 0.000 1.166 36 L CA -0.100 54.738 54.840 -0.003 0.000 0.880 36 L CB 0.284 42.358 42.059 0.025 0.000 1.142 36 L HN 0.507 nan 8.230 nan 0.000 0.473 37 L N 5.235 126.387 121.223 -0.119 0.000 2.439 37 L HA 0.070 4.174 4.340 -0.394 0.000 0.269 37 L C 1.046 177.937 176.870 0.035 0.000 1.179 37 L CA -0.188 54.572 54.840 -0.132 0.000 0.828 37 L CB 0.505 42.252 42.059 -0.520 0.000 1.106 37 L HN 0.665 nan 8.230 nan 0.000 0.467 38 L N 1.226 122.527 121.223 0.130 0.000 4.625 38 L HA -0.223 3.880 4.340 -0.394 0.000 0.428 38 L C -0.133 176.838 176.870 0.169 0.000 1.129 38 L CA 0.363 55.312 54.840 0.182 0.000 0.978 38 L CB -2.140 40.056 42.059 0.228 0.000 2.043 38 L HN 0.564 nan 8.230 nan 0.000 0.847 39 V N -4.665 115.349 119.914 0.167 0.000 3.102 39 V HA 0.956 4.839 4.120 -0.394 0.000 0.312 39 V C -0.907 175.298 176.094 0.186 0.000 1.135 39 V CA -0.530 61.857 62.300 0.146 0.000 1.022 39 V CB 2.768 34.651 31.823 0.100 0.000 1.056 39 V HN 0.114 nan 8.190 nan 0.000 0.436 40 D N 1.315 121.800 120.400 0.141 0.000 2.616 40 D HA 0.545 4.948 4.640 -0.394 0.000 0.238 40 D C -0.350 175.985 176.300 0.058 0.000 1.354 40 D CA 0.213 54.304 54.000 0.153 0.000 0.970 40 D CB 1.823 42.749 40.800 0.211 0.000 1.369 40 D HN 1.163 nan 8.370 nan 0.000 0.585 41 T N 1.532 116.114 114.554 0.046 0.000 2.928 41 T HA 0.726 4.840 4.350 -0.394 0.000 0.284 41 T C -2.290 172.420 174.700 0.017 0.000 1.008 41 T CA -1.657 60.448 62.100 0.009 0.000 1.057 41 T CB 1.566 70.447 68.868 0.022 0.000 1.018 41 T HN 0.148 nan 8.240 nan 0.000 0.493 42 P HA 0.208 nan 4.420 nan 0.000 0.272 42 P C 0.115 177.432 177.300 0.029 0.000 1.223 42 P CA -0.345 62.759 63.100 0.006 0.000 0.784 42 P CB 0.635 32.335 31.700 0.001 0.000 0.923 51 N N 1.368 120.112 118.700 0.073 0.000 2.457 51 N HA -0.047 4.457 4.740 -0.394 0.000 0.180 51 N C -0.032 175.421 175.510 -0.095 0.000 1.050 51 N CA 0.630 53.672 53.050 -0.014 0.000 0.906 51 N CB -0.140 38.381 38.487 0.056 0.000 0.968 51 N HN 0.500 nan 8.380 nan 0.000 0.445 52 E N 0.821 120.966 120.200 -0.091 0.000 2.280 52 E HA 0.181 4.295 4.350 -0.394 0.000 0.264 52 E C -0.506 176.002 176.600 -0.153 0.000 1.064 52 E CA -0.828 55.515 56.400 -0.095 0.000 0.900 52 E CB 1.496 31.168 29.700 -0.046 0.000 1.123 52 E HN 0.048 nan 8.360 nan 0.000 0.418 53 K N 1.261 121.563 120.400 -0.164 0.000 2.484 53 K HA -0.110 3.974 4.320 -0.394 0.000 0.280 53 K C -0.780 175.688 176.600 -0.219 0.000 1.013 53 K CA 0.413 56.522 56.287 -0.298 0.000 1.029 53 K CB 0.079 32.378 32.500 -0.335 0.000 0.902 53 K HN 0.571 nan 8.250 nan 0.000 0.481 54 Y N 0.193 120.408 120.300 -0.142 0.000 4.936 54 Y HA -0.275 4.039 4.550 -0.392 0.000 0.260 54 Y C 1.366 177.187 175.900 -0.131 0.000 0.928 54 Y CA 1.092 59.111 58.100 -0.135 0.000 1.869 54 Y CB -2.054 36.317 38.460 -0.148 0.000 1.344 54 Y HN 0.893 nan 8.280 nan 0.000 0.521 55 G N -0.184 108.576 108.800 -0.067 0.000 2.421 55 G HA2 -0.148 3.575 3.960 -0.394 0.000 0.216 55 G HA3 -0.148 3.575 3.960 -0.394 0.000 0.216 55 G C -0.569 174.268 174.900 -0.104 0.000 1.171 55 G CA 1.561 46.615 45.100 -0.076 0.000 0.775 55 G HN 0.398 nan 8.290 nan 0.000 0.543 56 P HA 0.015 nan 4.420 nan 0.000 0.217 56 P C 1.463 178.777 177.300 0.023 0.000 1.150 56 P CA 1.155 64.101 63.100 -0.257 0.000 0.832 56 P CB 0.121 31.551 31.700 -0.449 0.000 0.787 57 E N -0.322 119.885 120.200 0.011 0.000 2.072 57 E HA -0.121 3.993 4.350 -0.394 0.000 0.191 57 E C 2.127 178.803 176.600 0.126 0.000 0.985 57 E CA 1.484 57.935 56.400 0.086 0.000 0.801 57 E CB -1.138 28.624 29.700 0.103 0.000 0.750 57 E HN 0.102 nan 8.360 nan 0.000 0.452 58 A N 0.273 123.147 122.820 0.091 0.000 1.902 58 A HA -0.193 3.890 4.320 -0.394 0.000 0.217 58 A C 2.354 180.038 177.584 0.167 0.000 1.181 58 A CA 1.860 53.949 52.037 0.086 0.000 0.623 58 A CB -0.698 18.326 19.000 0.040 0.000 0.818 58 A HN 0.194 nan 8.150 nan 0.000 0.443 59 S N -0.254 115.553 115.700 0.178 0.000 2.356 59 S HA -0.057 4.177 4.470 -0.394 0.000 0.223 59 S C 2.328 177.038 174.600 0.184 0.000 1.032 59 S CA 1.253 59.575 58.200 0.203 0.000 1.005 59 S CB -0.485 62.907 63.200 0.319 0.000 0.867 59 S HN 0.802 nan 8.310 nan 0.000 0.449 60 A N 0.662 123.596 122.820 0.190 0.000 1.933 60 A HA -0.076 4.007 4.320 -0.394 0.000 0.218 60 A C 1.890 179.562 177.584 0.147 0.000 1.175 60 A CA 1.373 53.500 52.037 0.150 0.000 0.628 60 A CB -0.828 18.255 19.000 0.138 0.000 0.814 60 A HN 0.506 nan 8.150 nan 0.000 0.444 61 F N 1.137 121.112 119.950 0.042 0.000 2.051 61 F HA -0.173 4.111 4.527 -0.406 0.000 0.296 61 F C 2.579 178.392 175.800 0.022 0.000 1.122 61 F CA 2.451 60.468 58.000 0.028 0.000 1.201 61 F CB -0.593 38.421 39.000 0.024 0.000 0.978 61 F HN 0.203 nan 8.300 nan 0.000 0.472 62 T N 0.583 115.301 114.554 0.274 0.000 2.746 62 T HA -0.239 3.874 4.350 -0.394 0.000 0.267 62 T C 2.000 176.715 174.700 0.025 0.000 1.039 62 T CA 1.664 63.848 62.100 0.140 0.000 1.142 62 T CB -0.355 68.607 68.868 0.156 0.000 0.866 62 T HN 0.243 nan 8.240 nan 0.000 0.444 63 K N 1.052 121.476 120.400 0.040 0.000 2.032 63 K HA -0.072 4.011 4.320 -0.394 0.000 0.209 63 K C 2.510 179.092 176.600 -0.030 0.000 1.048 63 K CA 1.364 57.658 56.287 0.012 0.000 0.927 63 K CB -0.332 32.188 32.500 0.033 0.000 0.712 63 K HN 0.283 nan 8.250 nan 0.000 0.441 64 A N 1.172 123.956 122.820 -0.061 0.000 1.933 64 A HA -0.147 3.937 4.320 -0.394 0.000 0.218 64 A C 2.162 179.665 177.584 -0.134 0.000 1.175 64 A CA 1.567 53.546 52.037 -0.097 0.000 0.628 64 A CB -0.432 18.495 19.000 -0.123 0.000 0.814 64 A HN 0.356 nan 8.150 nan 0.000 0.444 65 M N -0.216 119.265 119.600 -0.198 0.000 2.086 65 M HA -0.159 4.085 4.480 -0.394 0.000 0.261 65 M C 2.219 178.462 176.300 -0.094 0.000 1.067 65 M CA 2.125 57.314 55.300 -0.184 0.000 1.116 65 M CB -0.451 32.014 32.600 -0.225 0.000 1.348 65 M HN 0.483 nan 8.290 nan 0.000 0.407 66 V N -2.902 116.974 119.914 -0.065 0.000 2.591 66 V HA -0.087 3.797 4.120 -0.394 0.000 0.249 66 V C 1.574 177.650 176.094 -0.031 0.000 1.053 66 V CA 1.382 63.659 62.300 -0.038 0.000 1.068 66 V CB -0.857 30.951 31.823 -0.025 0.000 0.689 66 V HN 0.424 nan 8.190 nan 0.000 0.462 67 E N 1.083 121.264 120.200 -0.032 0.000 2.112 67 E HA -0.062 4.052 4.350 -0.394 0.000 0.190 67 E C 1.747 178.331 176.600 -0.026 0.000 0.979 67 E CA 1.180 57.566 56.400 -0.024 0.000 0.814 67 E CB -0.162 29.526 29.700 -0.020 0.000 0.762 67 E HN 0.660 nan 8.360 nan 0.000 0.460 68 N N 0.581 119.259 118.700 -0.037 0.000 2.461 68 N HA 0.047 4.550 4.740 -0.394 0.000 0.188 68 N C -0.103 175.389 175.510 -0.031 0.000 1.134 68 N CA -0.048 52.981 53.050 -0.034 0.000 0.878 68 N CB 0.522 38.983 38.487 -0.045 0.000 0.972 68 N HN -0.027 nan 8.380 nan 0.000 0.456 69 A N 1.143 123.945 122.820 -0.030 0.000 2.366 69 A HA 0.195 4.279 4.320 -0.394 0.000 0.272 69 A C 0.986 178.562 177.584 -0.014 0.000 1.135 69 A CA -0.359 51.665 52.037 -0.022 0.000 0.804 69 A CB 0.655 19.642 19.000 -0.021 0.000 1.064 69 A HN 0.129 nan 8.150 nan 0.000 0.499 70 K N 1.494 121.888 120.400 -0.010 0.000 2.137 70 K HA 0.022 4.106 4.320 -0.394 0.000 0.202 70 K C 0.722 177.320 176.600 -0.004 0.000 1.052 70 K CA 0.965 57.248 56.287 -0.007 0.000 0.961 70 K CB 0.072 32.569 32.500 -0.006 0.000 0.741 70 K HN 0.591 nan 8.250 nan 0.000 0.452 71 K N 1.720 122.119 120.400 -0.002 0.000 2.367 71 K HA 0.207 4.291 4.320 -0.394 0.000 0.263 71 K C -1.162 175.442 176.600 0.006 0.000 1.000 71 K CA -0.378 55.910 56.287 0.001 0.000 0.891 71 K CB 0.749 33.249 32.500 0.001 0.000 1.117 71 K HN -0.097 nan 8.250 nan 0.000 0.443 72 I N 3.845 124.416 120.570 0.001 0.000 2.377 72 I HA 0.327 4.261 4.170 -0.394 0.000 0.293 72 I C -0.281 175.834 176.117 -0.004 0.000 0.987 72 I CA -0.482 60.816 61.300 -0.003 0.000 1.185 72 I CB 1.638 39.625 38.000 -0.023 0.000 1.341 72 I HN 0.755 nan 8.210 nan 0.000 0.455 73 E N 4.524 124.732 120.200 0.013 0.000 2.340 73 E HA 0.612 4.726 4.350 -0.394 0.000 0.273 73 E C -1.172 175.420 176.600 -0.013 0.000 0.891 73 E CA -0.784 55.620 56.400 0.006 0.000 0.757 73 E CB 3.231 32.934 29.700 0.004 0.000 1.231 73 E HN 0.395 nan 8.360 nan 0.000 0.439 74 V N -1.117 118.729 119.914 -0.113 0.000 2.715 74 V HA 0.651 4.534 4.120 -0.394 0.000 0.310 74 V C -0.486 175.499 176.094 -0.180 0.000 1.054 74 V CA -0.696 61.436 62.300 -0.279 0.000 0.928 74 V CB 1.800 33.199 31.823 -0.707 0.000 1.007 74 V HN 0.810 nan 8.190 nan 0.000 0.437 75 E N 2.610 122.738 120.200 -0.121 0.000 2.373 75 E HA 0.448 4.561 4.350 -0.394 0.000 0.251 75 E C -1.575 175.037 176.600 0.019 0.000 0.923 75 E CA -0.591 55.822 56.400 0.022 0.000 0.798 75 E CB 1.065 30.971 29.700 0.343 0.000 1.303 75 E HN 0.650 nan 8.360 nan 0.000 0.412 76 F N 1.955 121.926 119.950 0.036 0.000 2.450 76 F HA 0.122 4.421 4.527 -0.380 0.000 0.339 76 F C 1.428 177.284 175.800 0.093 0.000 1.146 76 F CA 0.190 58.210 58.000 0.033 0.000 1.267 76 F CB 0.446 39.444 39.000 -0.002 0.000 1.178 76 F HN 0.470 nan 8.300 nan 0.000 0.585 77 D N 0.837 121.407 120.400 0.283 0.000 2.453 77 D HA 0.095 4.499 4.640 -0.394 0.000 0.282 77 D C 0.873 177.277 176.300 0.174 0.000 1.222 77 D CA -0.184 53.961 54.000 0.241 0.000 1.079 77 D CB 0.721 41.643 40.800 0.203 0.000 1.128 77 D HN 0.592 nan 8.370 nan 0.000 0.568 78 K N -0.667 119.809 120.400 0.126 0.000 2.444 78 K HA 0.261 4.344 4.320 -0.394 0.000 0.193 78 K C 0.851 177.488 176.600 0.062 0.000 1.024 78 K CA -0.314 56.028 56.287 0.092 0.000 1.077 78 K CB 0.670 33.216 32.500 0.075 0.000 0.833 78 K HN 0.214 nan 8.250 nan 0.000 0.517 79 G N 0.978 109.812 108.800 0.056 0.000 3.286 79 G HA2 0.049 3.773 3.960 -0.394 0.000 0.166 79 G HA3 0.049 3.773 3.960 -0.394 0.000 0.166 79 G C -1.273 173.621 174.900 -0.011 0.000 1.155 79 G CA -0.640 44.472 45.100 0.020 0.000 0.871 79 G HN 0.239 nan 8.290 nan 0.000 0.637 80 Q N -0.038 119.739 119.800 -0.040 0.000 2.283 80 Q HA 0.115 4.219 4.340 -0.394 0.000 0.301 80 Q C 1.003 176.970 176.000 -0.055 0.000 1.063 80 Q CA 0.407 56.165 55.803 -0.074 0.000 0.952 80 Q CB 0.499 29.166 28.738 -0.119 0.000 1.166 80 Q HN 0.461 nan 8.270 nan 0.000 0.381 81 R N 1.422 121.866 120.500 -0.093 0.000 2.308 81 R HA 0.095 4.198 4.340 -0.394 0.000 0.202 81 R C 0.079 176.347 176.300 -0.052 0.000 0.898 81 R CA 0.864 56.914 56.100 -0.083 0.000 1.046 81 R CB 0.735 30.796 30.300 -0.399 0.000 1.026 81 R HN 0.732 nan 8.270 nan 0.000 0.512 82 T N -0.961 113.534 114.554 -0.099 0.000 2.903 82 T HA 0.321 4.434 4.350 -0.394 0.000 0.299 82 T C -0.934 173.694 174.700 -0.120 0.000 1.093 82 T CA -1.160 60.871 62.100 -0.114 0.000 1.002 82 T CB 2.460 71.255 68.868 -0.122 0.000 1.127 82 T HN -0.008 nan 8.240 nan 0.000 0.488 83 D N 0.485 120.816 120.400 -0.114 0.000 2.549 83 D HA 0.283 4.687 4.640 -0.394 0.000 0.270 83 D C 1.318 177.517 176.300 -0.167 0.000 1.181 83 D CA -1.072 52.848 54.000 -0.133 0.000 1.070 83 D CB 0.808 41.555 40.800 -0.087 0.000 1.154 83 D HN 0.735 nan 8.370 nan 0.000 0.602 84 K N -0.900 119.332 120.400 -0.280 0.000 2.442 84 K HA -0.157 3.926 4.320 -0.394 0.000 0.198 84 K C 0.575 176.884 176.600 -0.484 0.000 1.044 84 K CA 1.089 57.129 56.287 -0.411 0.000 0.948 84 K CB -0.525 31.643 32.500 -0.553 0.000 0.762 84 K HN 0.481 nan 8.250 nan 0.000 0.472 85 Y N 0.406 120.662 120.300 -0.074 0.000 2.485 85 Y HA 0.250 4.563 4.550 -0.396 0.000 0.260 85 Y C 1.262 177.118 175.900 -0.073 0.000 1.173 85 Y CA -0.073 57.988 58.100 -0.066 0.000 1.252 85 Y CB 1.072 39.492 38.460 -0.068 0.000 1.123 85 Y HN 0.313 nan 8.280 nan 0.000 0.524 86 G N 1.229 110.030 108.800 0.002 0.000 2.143 86 G HA2 -0.296 3.428 3.960 -0.394 0.000 0.248 86 G HA3 -0.296 3.428 3.960 -0.394 0.000 0.248 86 G C 0.102 174.960 174.900 -0.070 0.000 0.991 86 G CA -0.323 44.755 45.100 -0.036 0.000 0.689 86 G HN 0.345 nan 8.290 nan 0.000 0.522 87 R N 0.140 120.599 120.500 -0.068 0.000 2.428 87 R HA 0.542 4.645 4.340 -0.394 0.000 0.294 87 R C 0.951 177.103 176.300 -0.247 0.000 1.000 87 R CA -0.092 55.919 56.100 -0.148 0.000 0.960 87 R CB 1.137 31.390 30.300 -0.078 0.000 1.076 87 R HN 0.264 nan 8.270 nan 0.000 0.475 88 G N 2.531 111.013 108.800 -0.530 0.000 2.442 88 G HA2 0.298 4.022 3.960 -0.394 0.000 0.249 88 G HA3 0.298 4.022 3.960 -0.394 0.000 0.249 88 G C -0.314 174.440 174.900 -0.243 0.000 1.263 88 G CA -0.573 44.153 45.100 -0.624 0.000 0.846 88 G HN 0.362 nan 8.290 nan 0.000 0.555 89 L N 1.945 123.175 121.223 0.012 0.000 2.295 89 L HA 0.678 4.782 4.340 -0.394 0.000 0.281 89 L C 0.393 177.295 176.870 0.053 0.000 1.018 89 L CA -0.377 54.480 54.840 0.029 0.000 0.841 89 L CB 1.109 43.164 42.059 -0.007 0.000 1.218 89 L HN 0.714 nan 8.230 nan 0.000 0.424 90 A N 2.402 125.183 122.820 -0.066 0.000 2.581 90 A HA 0.743 4.827 4.320 -0.394 0.000 0.290 90 A C -1.964 175.441 177.584 -0.298 0.000 1.119 90 A CA -0.534 51.352 52.037 -0.250 0.000 0.670 90 A CB 0.995 19.716 19.000 -0.465 0.000 1.280 90 A HN 0.395 nan 8.150 nan 0.000 0.425 91 Y N 1.074 121.354 120.300 -0.035 0.000 2.313 91 Y HA 0.469 4.931 4.550 -0.146 0.000 0.332 91 Y C -0.327 175.484 175.900 -0.149 0.000 1.071 91 Y CA -0.121 57.942 58.100 -0.063 0.000 1.169 91 Y CB 1.103 39.593 38.460 0.050 0.000 1.192 91 Y HN 0.509 nan 8.280 nan 0.000 0.487 92 D N 2.284 122.619 120.400 -0.107 0.000 2.168 92 D HA 0.287 4.691 4.640 -0.394 0.000 0.246 92 D C -1.206 174.947 176.300 -0.245 0.000 1.050 92 D CA -0.322 53.602 54.000 -0.127 0.000 0.857 92 D CB 0.880 41.612 40.800 -0.113 0.000 1.169 92 D HN 0.371 nan 8.370 nan 0.000 0.453 93 Y N 0.155 120.429 120.300 -0.043 0.000 2.376 93 Y HA 0.582 4.569 4.550 -0.939 0.000 0.340 93 Y C 0.037 175.913 175.900 -0.041 0.000 0.965 93 Y CA -1.211 56.871 58.100 -0.031 0.000 1.078 93 Y CB 2.031 40.472 38.460 -0.032 0.000 1.193 93 Y HN 0.380 nan 8.280 nan 0.000 0.452 94 A N 2.479 125.353 122.820 0.090 0.000 2.323 94 A HA 0.554 4.637 4.320 -0.394 0.000 0.305 94 A C -0.617 176.990 177.584 0.038 0.000 1.275 94 A CA -0.705 51.352 52.037 0.033 0.000 0.804 94 A CB 0.085 19.075 19.000 -0.016 0.000 1.152 94 A HN 0.890 nan 8.150 nan 0.000 0.487 95 D N 1.895 122.316 120.400 0.034 0.000 2.708 95 D HA -0.195 4.209 4.640 -0.394 0.000 0.236 95 D C 1.259 177.582 176.300 0.039 0.000 1.146 95 D CA 2.786 56.799 54.000 0.022 0.000 0.662 95 D CB -1.219 39.584 40.800 0.004 0.000 1.059 95 D HN 1.894 nan 8.370 nan 0.000 0.428 96 G N -1.544 107.298 108.800 0.070 0.000 2.253 96 G HA2 -0.158 3.566 3.960 -0.394 0.000 0.251 96 G HA3 -0.158 3.566 3.960 -0.394 0.000 0.251 96 G C 0.470 175.475 174.900 0.176 0.000 0.998 96 G CA 0.553 45.702 45.100 0.083 0.000 0.621 96 G HN 1.318 nan 8.290 nan 0.000 0.524 97 A N 0.798 123.703 122.820 0.141 0.000 2.290 97 A HA 0.780 4.863 4.320 -0.394 0.000 0.310 97 A C 0.393 178.007 177.584 0.049 0.000 1.202 97 A CA 0.073 52.171 52.037 0.103 0.000 0.837 97 A CB 0.665 19.689 19.000 0.040 0.000 1.139 97 A HN 0.815 nan 8.150 nan 0.000 0.509 98 M N 4.284 123.832 119.600 -0.086 0.000 2.184 98 M HA 0.123 4.366 4.480 -0.394 0.000 0.351 98 M C 0.444 176.632 176.300 -0.186 0.000 1.395 98 M CA -0.123 54.908 55.300 -0.448 0.000 1.117 98 M CB 0.739 32.978 32.600 -0.602 0.000 1.708 98 M HN 0.557 nan 8.290 nan 0.000 0.468 99 V N 4.963 124.782 119.914 -0.160 0.000 2.343 99 V HA -0.302 3.582 4.120 -0.394 0.000 0.247 99 V C 1.640 177.756 176.094 0.037 0.000 1.051 99 V CA 2.261 64.560 62.300 -0.002 0.000 1.036 99 V CB -1.073 30.749 31.823 -0.002 0.000 0.654 99 V HN 0.843 nan 8.190 nan 0.000 0.451 100 N N 0.512 119.203 118.700 -0.015 0.000 2.036 100 N HA -0.236 4.268 4.740 -0.394 0.000 0.195 100 N C 1.879 177.409 175.510 0.033 0.000 1.037 100 N CA 1.880 54.955 53.050 0.041 0.000 0.855 100 N CB -0.376 38.182 38.487 0.117 0.000 1.033 100 N HN 0.662 nan 8.380 nan 0.000 0.423 101 E N 0.301 120.495 120.200 -0.010 0.000 2.072 101 E HA -0.105 4.009 4.350 -0.394 0.000 0.191 101 E C 1.875 178.487 176.600 0.020 0.000 0.985 101 E CA 1.006 57.401 56.400 -0.008 0.000 0.801 101 E CB -0.112 29.554 29.700 -0.056 0.000 0.750 101 E HN 0.383 nan 8.360 nan 0.000 0.452 102 A N 1.109 123.968 122.820 0.066 0.000 1.908 102 A HA -0.165 3.918 4.320 -0.394 0.000 0.218 102 A C 2.206 179.799 177.584 0.014 0.000 1.181 102 A CA 1.190 53.323 52.037 0.160 0.000 0.627 102 A CB -0.674 18.537 19.000 0.351 0.000 0.818 102 A HN 0.312 nan 8.150 nan 0.000 0.445 103 L N -0.629 120.572 121.223 -0.037 0.000 2.046 103 L HA -0.164 3.940 4.340 -0.394 0.000 0.208 103 L C 2.530 179.279 176.870 -0.203 0.000 1.077 103 L CA 1.162 55.828 54.840 -0.290 0.000 0.747 103 L CB -0.474 41.521 42.059 -0.107 0.000 0.896 103 L HN 0.257 nan 8.230 nan 0.000 0.432 104 V N -0.420 119.457 119.914 -0.062 0.000 2.427 104 V HA -0.243 3.641 4.120 -0.394 0.000 0.248 104 V C 2.604 178.704 176.094 0.009 0.000 1.051 104 V CA 1.621 63.923 62.300 0.004 0.000 1.048 104 V CB -0.612 31.241 31.823 0.049 0.000 0.666 104 V HN 0.389 nan 8.190 nan 0.000 0.456 105 R N 0.465 120.955 120.500 -0.016 0.000 2.120 105 R HA -0.105 3.999 4.340 -0.394 0.000 0.234 105 R C 2.070 178.353 176.300 -0.028 0.000 1.123 105 R CA 1.382 57.479 56.100 -0.006 0.000 0.975 105 R CB -0.386 29.920 30.300 0.009 0.000 0.866 105 R HN 0.438 nan 8.270 nan 0.000 0.446 106 Q N -0.831 118.899 119.800 -0.116 0.000 2.425 106 Q HA 0.204 4.308 4.340 -0.394 0.000 0.204 106 Q C 0.703 176.609 176.000 -0.156 0.000 0.933 106 Q CA 0.851 56.556 55.803 -0.162 0.000 0.939 106 Q CB 0.590 29.107 28.738 -0.368 0.000 1.044 106 Q HN 0.567 nan 8.270 nan 0.000 0.513 107 G N 1.129 109.868 108.800 -0.101 0.000 2.147 107 G HA2 -0.259 3.464 3.960 -0.394 0.000 0.244 107 G HA3 -0.259 3.464 3.960 -0.394 0.000 0.244 107 G C 0.571 175.268 174.900 -0.338 0.000 1.005 107 G CA 0.433 45.466 45.100 -0.112 0.000 0.713 107 G HN 0.400 nan 8.290 nan 0.000 0.515 108 L N -0.486 120.552 121.223 -0.309 0.000 2.607 108 L HA 0.608 4.711 4.340 -0.394 0.000 0.228 108 L C 1.280 178.018 176.870 -0.221 0.000 1.123 108 L CA 0.797 55.455 54.840 -0.304 0.000 0.890 108 L CB 0.221 42.071 42.059 -0.348 0.000 1.103 108 L HN 0.596 nan 8.230 nan 0.000 0.468 109 A N -0.145 122.565 122.820 -0.182 0.000 2.520 109 A HA 0.815 4.898 4.320 -0.394 0.000 0.298 109 A C -1.045 176.518 177.584 -0.034 0.000 1.051 109 A CA -0.335 51.645 52.037 -0.095 0.000 0.690 109 A CB 1.225 20.203 19.000 -0.037 0.000 1.281 109 A HN -0.008 nan 8.150 nan 0.000 0.402 110 A N 0.867 123.681 122.820 -0.010 0.000 2.312 110 A HA 0.673 4.756 4.320 -0.394 0.000 0.328 110 A C -0.138 177.519 177.584 0.121 0.000 1.158 110 A CA -0.472 51.635 52.037 0.116 0.000 0.821 110 A CB 0.705 19.735 19.000 0.050 0.000 1.170 110 A HN 1.401 nan 8.150 nan 0.000 0.490 111 V N 1.472 121.478 119.914 0.152 0.000 2.479 111 V HA 0.464 4.348 4.120 -0.394 0.000 0.281 111 V C 0.718 176.844 176.094 0.054 0.000 1.031 111 V CA 1.197 63.557 62.300 0.100 0.000 1.038 111 V CB -0.087 31.785 31.823 0.082 0.000 0.981 111 V HN 1.313 nan 8.190 nan 0.000 0.478 112 A N 3.822 126.669 122.820 0.045 0.000 2.581 112 A HA 0.725 4.808 4.320 -0.394 0.000 0.290 112 A C -0.658 176.927 177.584 0.002 0.000 1.119 112 A CA -0.746 51.246 52.037 -0.076 0.000 0.670 112 A CB 0.512 19.410 19.000 -0.170 0.000 1.280 112 A HN 0.893 nan 8.150 nan 0.000 0.425 113 Y N -1.645 118.611 120.300 -0.074 0.000 3.305 113 Y HA -0.194 4.116 4.550 -0.399 0.000 0.212 113 Y C 0.736 176.519 175.900 -0.196 0.000 1.248 113 Y CA 0.856 58.864 58.100 -0.153 0.000 1.359 113 Y CB -1.919 36.591 38.460 0.083 0.000 1.407 113 Y HN 1.228 nan 8.280 nan 0.000 0.572 114 V N -1.646 118.174 119.914 -0.157 0.000 2.356 114 V HA 0.382 4.266 4.120 -0.394 0.000 0.258 114 V C -0.057 175.954 176.094 -0.139 0.000 1.065 114 V CA -0.742 61.526 62.300 -0.053 0.000 0.935 114 V CB -0.346 31.469 31.823 -0.014 0.000 1.061 114 V HN 0.189 nan 8.190 nan 0.000 0.484 115 Y N 2.452 122.804 120.300 0.086 0.000 2.342 115 Y HA 0.421 4.732 4.550 -0.400 0.000 0.334 115 Y C 1.855 177.789 175.900 0.057 0.000 1.067 115 Y CA -0.159 57.981 58.100 0.066 0.000 1.128 115 Y CB 2.085 40.583 38.460 0.064 0.000 1.200 115 Y HN 0.609 nan 8.280 nan 0.000 0.464 116 S N 2.065 117.876 115.700 0.185 0.000 2.387 116 S HA -0.238 3.995 4.470 -0.394 0.000 0.230 116 S C 2.189 176.858 174.600 0.115 0.000 1.035 116 S CA 1.708 59.980 58.200 0.120 0.000 1.014 116 S CB -0.537 62.715 63.200 0.088 0.000 0.836 116 S HN 1.111 nan 8.310 nan 0.000 0.466 117 G N 1.242 110.117 108.800 0.124 0.000 2.448 117 G HA2 -0.119 3.605 3.960 -0.394 0.000 0.219 117 G HA3 -0.119 3.605 3.960 -0.394 0.000 0.219 117 G C 0.578 175.533 174.900 0.091 0.000 1.127 117 G CA 0.463 45.614 45.100 0.085 0.000 0.766 117 G HN 0.410 nan 8.290 nan 0.000 0.552 118 N N 0.248 119.024 118.700 0.127 0.000 2.765 118 N HA 0.137 4.640 4.740 -0.394 0.000 0.277 118 N C -0.299 175.315 175.510 0.173 0.000 1.750 118 N CA -0.248 52.880 53.050 0.131 0.000 0.827 118 N CB 0.294 38.837 38.487 0.094 0.000 1.200 118 N HN 0.703 nan 8.380 nan 0.000 0.494 119 N N -2.107 116.686 118.700 0.155 0.000 2.299 119 N HA 0.066 4.570 4.740 -0.394 0.000 0.246 119 N C 0.300 175.877 175.510 0.112 0.000 1.254 119 N CA -0.379 52.764 53.050 0.154 0.000 0.879 119 N CB 0.408 38.964 38.487 0.115 0.000 1.214 119 N HN -0.223 nan 8.380 nan 0.000 0.510 120 T N 0.053 114.648 114.554 0.069 0.000 2.720 120 T HA -0.154 3.959 4.350 -0.394 0.000 0.268 120 T C 0.717 175.306 174.700 -0.186 0.000 1.037 120 T CA 1.231 63.262 62.100 -0.115 0.000 1.144 120 T CB -0.282 68.422 68.868 -0.273 0.000 0.864 120 T HN 0.473 nan 8.240 nan 0.000 0.444 121 H N 0.477 119.550 119.070 0.006 0.000 2.507 121 H HA 0.313 5.050 4.556 0.302 0.000 0.294 121 H C 1.808 177.154 175.328 0.031 0.000 1.064 121 H CA -0.172 55.827 56.048 -0.082 0.000 1.138 121 H CB -0.096 29.450 29.762 -0.360 0.000 1.515 121 H HN 0.564 nan 8.280 nan 0.000 0.547 122 E N 1.096 121.389 120.200 0.155 0.000 2.049 122 E HA -0.249 3.865 4.350 -0.394 0.000 0.198 122 E C 1.330 177.980 176.600 0.084 0.000 1.007 122 E CA 1.312 57.786 56.400 0.123 0.000 0.809 122 E CB 0.454 30.210 29.700 0.094 0.000 0.749 122 E HN 0.201 nan 8.360 nan 0.000 0.450 123 Q N 0.351 120.191 119.800 0.067 0.000 2.096 123 Q HA -0.151 3.952 4.340 -0.394 0.000 0.204 123 Q C 2.116 178.139 176.000 0.037 0.000 0.982 123 Q CA 1.181 57.009 55.803 0.042 0.000 0.850 123 Q CB -0.440 28.319 28.738 0.035 0.000 0.901 123 Q HN 0.324 nan 8.270 nan 0.000 0.422 124 L N -0.266 120.987 121.223 0.050 0.000 2.012 124 L HA -0.166 3.937 4.340 -0.394 0.000 0.210 124 L C 1.737 178.617 176.870 0.018 0.000 1.073 124 L CA 1.747 56.601 54.840 0.023 0.000 0.748 124 L CB -0.454 41.605 42.059 0.000 0.000 0.891 124 L HN 0.264 nan 8.230 nan 0.000 0.431 125 L N -1.246 120.004 121.223 0.045 0.000 2.109 125 L HA -0.105 3.999 4.340 -0.394 0.000 0.207 125 L C 2.685 179.576 176.870 0.036 0.000 1.086 125 L CA 0.873 55.743 54.840 0.050 0.000 0.760 125 L CB -0.556 41.559 42.059 0.094 0.000 0.910 125 L HN 0.216 nan 8.230 nan 0.000 0.437 126 R N 0.208 120.724 120.500 0.028 0.000 2.148 126 R HA -0.053 4.051 4.340 -0.394 0.000 0.227 126 R C 2.408 178.693 176.300 -0.025 0.000 1.103 126 R CA 1.099 57.200 56.100 0.000 0.000 0.983 126 R CB -0.296 30.002 30.300 -0.003 0.000 0.874 126 R HN 0.326 nan 8.270 nan 0.000 0.451 127 A N 1.167 123.978 122.820 -0.015 0.000 1.929 127 A HA -0.023 4.060 4.320 -0.394 0.000 0.216 127 A C 2.318 179.884 177.584 -0.029 0.000 1.176 127 A CA 1.442 53.463 52.037 -0.025 0.000 0.628 127 A CB -0.382 18.610 19.000 -0.014 0.000 0.816 127 A HN 0.351 nan 8.150 nan 0.000 0.444 128 A N -0.387 122.425 122.820 -0.014 0.000 1.930 128 A HA -0.129 3.954 4.320 -0.394 0.000 0.217 128 A C 2.015 179.593 177.584 -0.010 0.000 1.175 128 A CA 1.646 53.679 52.037 -0.007 0.000 0.627 128 A CB -0.439 18.565 19.000 0.006 0.000 0.815 128 A HN 0.651 nan 8.150 nan 0.000 0.443 129 E N -0.058 120.134 120.200 -0.012 0.000 2.072 129 E HA -0.085 4.028 4.350 -0.394 0.000 0.191 129 E C 2.115 178.600 176.600 -0.193 0.000 0.985 129 E CA 0.877 57.260 56.400 -0.029 0.000 0.801 129 E CB -0.221 29.478 29.700 -0.002 0.000 0.750 129 E HN 0.521 nan 8.360 nan 0.000 0.452 130 A N 0.740 123.457 122.820 -0.172 0.000 1.933 130 A HA -0.228 3.855 4.320 -0.394 0.000 0.218 130 A C 2.107 179.588 177.584 -0.171 0.000 1.175 130 A CA 1.667 53.579 52.037 -0.208 0.000 0.628 130 A CB -0.489 18.427 19.000 -0.140 0.000 0.814 130 A HN 0.247 nan 8.150 nan 0.000 0.444 131 Q N -0.278 119.459 119.800 -0.106 0.000 2.123 131 Q HA 0.089 4.192 4.340 -0.394 0.000 0.199 131 Q C 2.027 177.991 176.000 -0.060 0.000 0.966 131 Q CA 1.767 57.528 55.803 -0.070 0.000 0.845 131 Q CB -0.607 28.108 28.738 -0.038 0.000 0.907 131 Q HN 0.547 nan 8.270 nan 0.000 0.439 132 A N 0.366 123.157 122.820 -0.050 0.000 1.930 132 A HA -0.174 3.909 4.320 -0.394 0.000 0.217 132 A C 1.972 179.557 177.584 0.001 0.000 1.175 132 A CA 1.529 53.586 52.037 0.034 0.000 0.627 132 A CB -0.359 18.739 19.000 0.164 0.000 0.815 132 A HN 0.338 nan 8.150 nan 0.000 0.443 133 K N -0.087 120.146 120.400 -0.278 0.000 2.026 133 K HA -0.131 3.952 4.320 -0.394 0.000 0.208 133 K C 2.061 178.569 176.600 -0.153 0.000 1.048 133 K CA 1.672 57.719 56.287 -0.401 0.000 0.929 133 K CB -0.189 31.905 32.500 -0.676 0.000 0.713 133 K HN 0.420 nan 8.250 nan 0.000 0.439 134 K N 0.985 121.304 120.400 -0.134 0.000 2.103 134 K HA -0.172 3.912 4.320 -0.394 0.000 0.207 134 K C 1.651 178.230 176.600 -0.036 0.000 1.048 134 K CA 1.464 57.704 56.287 -0.077 0.000 0.930 134 K CB -0.012 32.446 32.500 -0.070 0.000 0.716 134 K HN 0.234 nan 8.250 nan 0.000 0.444 135 E N 0.752 120.940 120.200 -0.021 0.000 2.502 135 E HA -0.004 4.109 4.350 -0.394 0.000 0.194 135 E C -0.599 176.015 176.600 0.022 0.000 1.062 135 E CA -0.018 56.384 56.400 0.002 0.000 0.867 135 E CB 0.133 29.836 29.700 0.006 0.000 0.888 135 E HN 0.138 nan 8.360 nan 0.000 0.510 136 K N 0.895 121.319 120.400 0.039 0.000 3.257 136 K HA -0.199 3.884 4.320 -0.394 0.000 0.270 136 K C -0.633 176.007 176.600 0.067 0.000 0.984 136 K CA 0.288 56.620 56.287 0.075 0.000 0.739 136 K CB -1.717 30.813 32.500 0.050 0.000 1.351 136 K HN 0.241 nan 8.250 nan 0.000 0.463 137 L N 1.035 122.307 121.223 0.082 0.000 2.292 137 L HA 0.147 4.250 4.340 -0.394 0.000 0.284 137 L C 1.446 178.230 176.870 -0.144 0.000 1.065 137 L CA -0.260 54.579 54.840 -0.001 0.000 0.806 137 L CB 0.888 42.951 42.059 0.006 0.000 1.175 137 L HN 0.388 nan 8.230 nan 0.000 0.431 138 N N 1.680 120.208 118.700 -0.286 0.000 1.691 138 N HA -0.388 4.115 4.740 -0.394 0.000 0.146 138 N C 1.274 176.088 175.510 -1.159 0.000 0.436 138 N CA 2.491 55.043 53.050 -0.831 0.000 1.237 138 N CB -0.743 37.243 38.487 -0.835 0.000 1.356 138 N HN 0.813 nan 8.380 nan 0.000 0.422 139 I N -3.014 116.859 120.570 -1.162 0.000 2.567 139 I HA -0.062 3.871 4.170 -0.394 0.000 0.257 139 I C 1.051 176.773 176.117 -0.658 0.000 1.184 139 I CA 1.455 62.200 61.300 -0.926 0.000 1.451 139 I CB -0.447 36.960 38.000 -0.989 0.000 1.089 139 I HN 0.413 nan 8.210 nan 0.000 0.441 140 W N 2.293 123.470 121.300 -0.205 0.000 3.278 140 W HA 0.268 4.687 4.660 -0.401 0.000 0.308 140 W C 1.778 178.248 176.519 -0.083 0.000 1.253 140 W CA -0.197 57.080 57.345 -0.114 0.000 1.759 140 W CB -0.102 29.297 29.460 -0.103 0.000 1.093 140 W HN 0.116 nan 8.180 nan 0.000 0.648 141 S N 0.000 115.735 115.700 0.058 0.000 2.498 141 S HA 0.000 4.234 4.470 -0.394 0.000 0.327 141 S CA 0.000 58.237 58.200 0.062 0.000 1.107 141 S CB 0.000 63.227 63.200 0.045 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517